1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1-(phenylmethoxymethyl)pyrimidin-1-ium-2,4-dione

C18H23N2O6+ — CID 54287953

IUPAC1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1-(phenylmethoxymethyl)pyrimidin-1-ium-2,4-dione
SMILESCC1=C[N+](COCc2ccccc2)([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O
InChIInChI=1S/C18H22N2O6/c1-12-8-20(18(24)19-17(12)23,16-7-14(22)15(9-21)26-16)11-25-10-13-5-3-2-4-6-13/h2-6,8,14-16,21-22H,7,9-11H2,1H3/p+1/t14-,15+,16+,20?/m0/s1
InChIKeyPXGXVBIDECNPTQ-VZSIPSJESA-O
MW363.39 g/mol
LogP0.60
Rot. Bonds6

About 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1-(phenylmethoxymethyl)pyrimidin-1-ium-2,4-dione

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1-(phenylmethoxymethyl)pyrimidin-1-ium-2,4-dione (PubChem CID 54287953) has the molecular formula C18H23N2O6+ and a molecular weight of 363.39 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1-(phenylmethoxymethyl)pyrimidin-1-ium-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1-(phenylmethoxymethyl)pyrimidin-1-ium-2,4-dione
PubChem CID54287953
Molecular FormulaC18H23N2O6+
Molecular Weight363.39 g/mol
Exact Mass363.16
IUPAC Name1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1-(phenylmethoxymethyl)pyrimidin-1-ium-2,4-dione
SMILESCC1=C[N+](COCc2ccccc2)([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O
InChIInChI=1S/C18H22N2O6/c1-12-8-20(18(24)19-17(12)23,16-7-14(22)15(9-21)26-16)11-25-10-13-5-3-2-4-6-13/h2-6,8,14-16,21-22H,7,9-11H2,1H3/p+1/t14-,15+,16+,20?/m0/s1
InChIKeyPXGXVBIDECNPTQ-VZSIPSJESA-O
XLogP0.60
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione
CID 91278000
[(2R,3R,4R,5R)-2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,4-dioxopyrimidin-1-ium-1-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)-4-prop-2-enyloxolan-3-yl] acetate
CID 23567784
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-5-(phenylmethoxymethyl)-1,3-diazinane-2,4-dione
CID 67113799
1-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-hydroxy-4-oxoazetidin-3-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione
CID 22865322
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 59189483
ethyl 5-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-phenylmethoxycarbonylimino-1,3,5-triazinane-1-carboxylate
CID 173467653
(2R,3R,5S)-5-methoxy-2-(phenylmethoxymethyl)oxolan-3-ol
CID 10977493
benzyl 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-4-sulfanylidenepyrimidine-5-carboxylate
CID 90976262
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
methyl (2S,3R,4R)-3-hydroxy-4-(phenylmethoxymethyl)oxetane-2-carboxylate
CID 15546087
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]-5-phenylmethoxypyrimidine-2,4-dione
CID 174703770
(3S,4R,5S,6S)-6-(phenylmethoxymethyl)oxane-2,3,4,5-tetrol
CID 90672360

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1-(phenylmethoxymethyl)pyrimidin-1-ium-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1-(phenylmethoxymethyl)pyrimidin-1-ium-2,4-dione (CID 54287953) is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1-(phenylmethoxymethyl)pyrimidin-1-ium-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1-(phenylmethoxymethyl)pyrimidin-1-ium-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1-(phenylmethoxymethyl)pyrimidin-1-ium-2,4-dione is CC1=C[N+](COCc2ccccc2)([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O.
What is the InChIKey of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1-(phenylmethoxymethyl)pyrimidin-1-ium-2,4-dione?
The InChIKey is PXGXVBIDECNPTQ-VZSIPSJESA-O. The full InChI is InChI=1S/C18H22N2O6/c1-12-8-20(18(24)19-17(12)23,16-7-14(22)15(9-21)26-16)11-25-10-13-5-3-2-4-6-13/h2-6,8,14-16,21-22H,7,9-11H2,1H3/p+1/t14-,15+,16+,20?/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1-(phenylmethoxymethyl)pyrimidin-1-ium-2,4-dione?
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1-(phenylmethoxymethyl)pyrimidin-1-ium-2,4-dione has a molecular weight of 363.39 g/mol, XLogP of 0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1-(phenylmethoxymethyl)pyrimidin-1-ium-2,4-dione is sourced from PubChem (CID 54287953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).